The structures of two scorpionates: thallium tetrakis(3-phenyl-1 H-pyrazol-1 -yl)borate and potassium tetrakis(3-cyclopropyl-1 H-pyrazol-1 -yl)borate

Lourdes Infantes; Rosa M. Claramunt; Dionisia Sanz; Ibon Alkorta; Jose Elguero

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The structures of two scorpionates: thallium tetrakis(3-phenyl-1 H-pyrazol-1 -yl)borate and potassium tetrakis(3-cyclopropyl-1 H-pyrazol-1 -yl)borate

机译：两种蝎子的结构：铊四（3-苯基-1 H-吡唑-1-基）硼酸钾和四环（3-环丙基-1 H-吡唑-1-基）硼酸盐

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The introduction of poly(li/-pyrazolyl)borate anions, better known as scorpionates, as negatively charged ligands for a great diversity of metal cations has had a tremendous influence in coordination chemistry. The structures of two salts of tetrakispyrazolylborate, namely [tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thal-lium(I), [Tl(C_36H_28BN_8)], and catena-poly[potassium-[μ_2-tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borato]], [K(C_24H_28BN_8)]_n, have been determined at 296 K in the monoclinic P2_1/c and C2/c space groups, respectively. In their crystal structures, the thallium salt presents discrete molecular motifs, while the potassium salt shows infinite polymeric chains. The ~13C and ~15N CPMAS (cross polarization magic angle spinning) NMR spectra of these compounds were recorded and the chemical shifts compared with theoretically calculated ones at the GIAO/B3LYP/6-311++G(d,p) level. Both techniques are complementary and mutually consistent.

机译：硼酸盐阴离子的引入，更好地称为蝎子，这是一种巨大的金属阳离子的带负电荷的配体对协调化学产生了巨大影响。两种盐的四苯吡唑酯的结构，即[四（3-苯基-1H-吡唑-1-基）硼酸硼]，[TL（C_36H_28BN_8）]，以及CATEA-POLY [POTASSIUM-[μ_2-] 四（3-环丙基-1H-吡唑-1-基）硼酸硼]]，[k（C_24H_28BN_8）] _ n分别在单斜斜晶型P2_1 / C和C2 / C空间组中以296k测定。在它们的晶体结构中，铊盐呈现离散分子基质，而钾盐显示无限的聚合物链。将这些化合物的〜13C和〜15N CPMA（交叉偏振魔角纺丝）NMR光谱进行了记录，化学位移与在GIAO / B3LYP / 6-311 ++ G（D，P）水平的理论上计算的化学变换相比。这两种技术都是互补的和相互一致的。

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《Acta crystallographica. Section C, Structural chemistry.》 |2016年第11期|共7页
作者
Lourdes Infantes; Rosa M. Claramunt; Dionisia Sanz; Ibon Alkorta; Jose Elguero;
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作者单位

Departamento de Cristalograffa y Biologfa Estructural Instituto de Qufmica— Ffsica Rocasolano;

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原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
scorpionate; tetrakisd H-pyrazol-1 -yl)borate; solid-state NMR; conformation; crystal structure; coordination chemistry; complementary techniques.;

机译：蝎子;四氢吡唑-1-基硼酸盐;固态NMR;构象;晶体结构;协调化学;互补技术。;

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1. The structures of two scorpionates: thallium tetrakis(3-phenyl-1 H-pyrazol-1 -yl)borate and potassium tetrakis(3-cyclopropyl-1 H-pyrazol-1 -yl)borate [J] . Lourdes Infantes, Rosa M. Claramunt, Dionisia Sanz, Acta crystallographica. Section C, Structural chemistry. . 2016,第11期

机译：两种蝎子的结构：铊四（3-苯基-1 H-吡唑-1-基）硼酸钾和四环（3-环丙基-1 H-吡唑-1-基）硼酸盐
2. AN H-1 AND C-13 NMR SPECTROSCOPIC STUDY OF THE STRUCTURE OF POTASSIUM AND THALLIUM SALTS OF TRIS- AND TETRAKIS-(PYRAZOL-1-YL) BORATES IN SOLUTION - SOME C-13-B-11 AND C-13-TL-205 RESIDUAL COUPLING CONSTANTS [J] . Lopez C., Claramunt RM., Trofimenko S., Journal of Organometallic Chemistry . 1995,第2期

机译：H-1和C-13 NMR光谱研究溶液-某些C-13-B-11和C-13-TL中三价硼酸酯和四硼酸酯-（吡唑-1-基）硼酸盐的钾盐和S盐的结构-205残余耦合常数
3. Synthesis of tris- and tetrakis(pyrazol-1-yl)borate gold(III) complexes. Crystal structures of [Au{kappa(2)-N,N '-BH(Pz)(3)}Cl-2] (pz = pyrazol-1-yl) and [Au{kappa(2)-N,N '-B(Pz)(4)} (kappa(2)-C,N-C6H4CH2NMe2-2)]ClO4 center dot CHCl3 [J] . Vicente J., Chicote MT., Guerrero R., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2002,第7期

机译：三（和吡唑-1-基）硼酸金（III）配合物的合成。 [Au {kappa（2）-N，N'-BH（Pz）（3）} Cl-2]（pz =吡唑-1-基）和[Au {kappa（2）-N，N' -B（Pz）（4）}（kappa（2）-C，N-C6H4CH2NMe2-2）] ClO4中心点CHCl3
4. Novel highly symmetrical class of lanthanide tetrakis-complexes Na(H_2O)4LnL_4 (HL -l,3-bis(l,3-dimethyl-lH-pyrazol-4-yl)-l,3-propandione) - synthesis, crystal structure and unique photophysical properties. [C] . Ilva V. Tavdakov, Igor Ch. Avetisov, Konstantin A. Lyssenko Rare Earth Research Conference . 2019

机译：新型高度对称等级的镧系元素镧系元素Na（H_2O）4 LNL_4（HL_4（HL -L，3-双（L，3-二甲基-1H-吡唑-4-基）-L，3-PROPANCIONE） - 合成，晶体结构和独特的光药性。
5. Crystal structures of potassium trifluorido(4-methoxyphenyl)borate and potassium trifluorido(4-fluorophenyl)borate [O] . William T. A. Harrison, James L. Wardell 2014

机译：氟三（4-甲氧基苯甲酰基）硼酸钾和氟三（4-氟苯甲酰基）硼酸钾的晶体结构
6. The structures of two scorpionates: thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate [O] . Lourdes Infantes, Rosa M. Claramunt, Dionisia Sanz, 2016

机译：两种蝎子的结构：硫酸铊（3-苯基-1H-吡唑-1-基）硼酸钾和四环（3-环丙基-1H-吡唑-1-基）硼酸盐
7. Structures of Three Pyrazaboles: 1,3,5,7-Tetramethylpyrazabole; 4,4-Bis(pyrazol-1'-yl)pyrazabole; 4,4,8,8-Tetrakis(pyrazol-1'yl)pyrazabole [R] . Brock, C. P., Niedenzu, K., Hanecker, E., 1984

机译：三吡唑硼烷的结构：1,3,5,7-四甲基吡唑硼烷; 4,4-双（吡唑基-1'-基）pyrazabole; 4,4,8,8四（吡唑-1'-基）pyrazabole

The structures of two scorpionates: thallium tetrakis(3-phenyl-1 H-pyrazol-1 -yl)borate and potassium tetrakis(3-cyclopropyl-1 H-pyrazol-1 -yl)borate

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